Related papers: First-principles study of the electronic structure…
The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…
We performed resonant x-ray diffraction experiments at the $L$ absorption edges for the post-perovskite-type compound CaIrO$_{3}$ with $(t_{2g})^5$ electronic configuration. By observing the magnetic signals, we could clearly see that the…
Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO$_3$, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit…
We present an anti-ferromagnetically ordered ground state of Na$_{2}$IrO$_{3}$ based on density-functional-theory calculations including both spin-orbit coupling and on-site Coulomb interaction $U$. We show that the splitting of $e_{g}'$…
We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained…
We employ first-principles density-functional theory, to perform a comparative investigation of the effect of the spin-orbit coupling (SOC) on the electronic and magnetic properties of three experimentally synthesized and characterized…
In CaIrO3 electronic correlation, spin-orbit coupling, and tetragonal crystal field splitting are predicted to be of comparable strength. However, the nature of its ground state is still object of debate, with contradictory experimental and…
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…
The magnetic structure of Ca$_2$MnReO$_6$ double perovskite is investigated by neutron powder diffraction and bulk magnetization, showing dominant non-collinear Mn magnetic moments [$4.35(7)$ $\mu_B$] that are orthogonally aligned with the…
A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…
The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation…
We study experimentally and theoretically the electronic and magnetic properties of two insulating double perovskites that show similar atomic and electronic structure, but different magnetic properties. In magnetization measurements,…
Novel interplay of spin-orbit coupling and electron correlations in complex Ir oxides recently emerged as a new paradigm for correlated electron physics. Because of a large spin-orbit coupling of ~0.5 eV, which is comparable to the transfer…
We probe the spectrum of elementary excitations in SrIrO$_3$ by using heterostructured [(SrIrO$_3$)$_m$/(SrTiO$_3$)$_l$] samples to approach the bulk limit. Our resonant inelastic x-ray scattering (RIXS) measurements at the Ir $L_3$-edge…
Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator…
The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…
Given that energy scales associated with crystal field splitting, spin orbit coupling and coulomb correlations in iridates are comparable, hence leading to exotic properties, we investigate the physical properties of orthorhombic SrIrO3…
The two-dimensional layered perovskite Sr2IrO4 was proposed to be a spin-orbit Mott insulator, where the effect of Hubbard interaction is amplified on a narrow J_{eff} = 1/2 band due to strong spin-orbit coupling. On the other hand, the…
We investigate the electronic structure of Sr$_3$NiRhO$_6$, a quasi-one-dimensional spin chain system using \emph{ab initio} band structure calculations. Spin polarized calculations within GGA reveal that Ni and Rh have finite moments and…
The magnetic structure and electronic groundstate of the layered perovskite Ba2IrO4 have been investigated using x-ray resonant magnetic scattering (XRMS). Our results are compared with those for Sr2IrO4, for which we provide supplementary…